# generated using pymatgen data_Ba36Al9Sn23 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 14.10308868 _cell_length_b 14.10308868 _cell_length_c 13.10981800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.13716095 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba36Al9Sn23 _chemical_formula_sum 'Ba36 Al9 Sn23' _cell_volume 2607.49744669 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.27585000 0.07521700 0.75019000 1.0 Ba Ba1 1 0.72480400 0.92531900 0.74955300 1.0 Ba Ba2 1 0.22430000 0.57538200 0.74937600 1.0 Ba Ba3 1 0.77557200 0.42437400 0.74891900 1.0 Ba Ba4 1 0.42437400 0.77557200 0.74891900 1.0 Ba Ba5 1 0.57538200 0.22430000 0.74937600 1.0 Ba Ba6 1 0.92531900 0.72480400 0.74955300 1.0 Ba Ba7 1 0.07521700 0.27585000 0.75019000 1.0 Ba Ba8 1 0.72480400 0.92531900 0.25044700 1.0 Ba Ba9 1 0.27585000 0.07521700 0.24981000 1.0 Ba Ba10 1 0.77557200 0.42437400 0.25108100 1.0 Ba Ba11 1 0.22430000 0.57538200 0.25062400 1.0 Ba Ba12 1 0.57538200 0.22430000 0.25062400 1.0 Ba Ba13 1 0.42437400 0.77557200 0.25108100 1.0 Ba Ba14 1 0.07521700 0.27585000 0.24981000 1.0 Ba Ba15 1 0.92531900 0.72480400 0.25044700 1.0 Ba Ba16 1 0.39149200 0.20324500 0.00000000 1.0 Ba Ba17 1 0.60833200 0.79660900 0.00000000 1.0 Ba Ba18 1 0.10902700 0.70357900 0.00000000 1.0 Ba Ba19 1 0.89157300 0.29655200 0.00000000 1.0 Ba Ba20 1 0.29655200 0.89157300 0.00000000 1.0 Ba Ba21 1 0.70357900 0.10902700 0.00000000 1.0 Ba Ba22 1 0.79660900 0.60833200 0.00000000 1.0 Ba Ba23 1 0.20324500 0.39149200 0.00000000 1.0 Ba Ba24 1 0.40671700 0.21301900 0.50000000 1.0 Ba Ba25 1 0.59246200 0.78643200 0.50000000 1.0 Ba Ba26 1 0.09268200 0.71394100 0.50000000 1.0 Ba Ba27 1 0.90693400 0.28621400 0.50000000 1.0 Ba Ba28 1 0.28621400 0.90693400 0.50000000 1.0 Ba Ba29 1 0.71394100 0.09268200 0.50000000 1.0 Ba Ba30 1 0.78643200 0.59246200 0.50000000 1.0 Ba Ba31 1 0.21301900 0.40671700 0.50000000 1.0 Ba Ba32 1 0.00039500 0.00039500 0.64857100 1.0 Ba Ba33 1 0.49997400 0.49997400 0.64800200 1.0 Ba Ba34 1 0.00039500 0.00039500 0.35142900 1.0 Ba Ba35 1 0.49997400 0.49997400 0.35199800 1.0 Al Al36 1 0.93502500 0.06967400 0.89923000 1.0 Al Al37 1 0.06967400 0.93502500 0.89923000 1.0 Al Al38 1 0.56713600 0.56713600 0.89826100 1.0 Al Al39 1 0.43290200 0.43290200 0.89834600 1.0 Al Al40 1 0.06967400 0.93502500 0.10077000 1.0 Al Al41 1 0.93502500 0.06967400 0.10077000 1.0 Al Al42 1 0.43290200 0.43290200 0.10165400 1.0 Al Al43 1 0.56713600 0.56713600 0.10173900 1.0 Al Al44 1 0.11565800 0.11565800 0.00000000 1.0 Sn Sn45 1 0.83110200 0.16793100 0.75581100 1.0 Sn Sn46 1 0.16793100 0.83110200 0.75581100 1.0 Sn Sn47 1 0.66897200 0.66897200 0.75598800 1.0 Sn Sn48 1 0.33148300 0.33148300 0.75593600 1.0 Sn Sn49 1 0.16793100 0.83110200 0.24418900 1.0 Sn Sn50 1 0.83110200 0.16793100 0.24418900 1.0 Sn Sn51 1 0.33148300 0.33148300 0.24406400 1.0 Sn Sn52 1 0.66897200 0.66897200 0.24401200 1.0 Sn Sn53 1 0.34981900 0.65036800 0.50000000 1.0 Sn Sn54 1 0.65036800 0.34981900 0.50000000 1.0 Sn Sn55 1 0.15051300 0.15051300 0.50000000 1.0 Sn Sn56 1 0.84952300 0.84952300 0.50000000 1.0 Sn Sn57 1 0.49991700 0.99990200 0.62730900 1.0 Sn Sn58 1 0.99990200 0.49991700 0.62730900 1.0 Sn Sn59 1 0.49991700 0.99990200 0.37269100 1.0 Sn Sn60 1 0.99990200 0.49991700 0.37269100 1.0 Sn Sn61 1 0.50013500 0.99999900 0.87018200 1.0 Sn Sn62 1 0.99999900 0.50013500 0.87018200 1.0 Sn Sn63 1 0.50013500 0.99999900 0.12981800 1.0 Sn Sn64 1 0.99999900 0.50013500 0.12981800 1.0 Sn Sn65 1 0.87563700 0.87563700 0.00000000 1.0 Sn Sn66 1 0.37457000 0.62437300 0.00000000 1.0 Sn Sn67 1 0.62437300 0.37457000 0.00000000 1.0